[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C18H18N2O4 — CID 8017896

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C18H18N2O4/c1-20(9-5-8-19)17(21)12-24-18(22)15-10-13-6-3-4-7-14(13)11-16(15)23-2/h3-4,6-7,10-11H,5,9,12H2,1-2H3
InChIKeyDSCUKQPLHQMONS-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.38
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 8017896) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID8017896
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C18H18N2O4/c1-20(9-5-8-19)17(21)12-24-18(22)15-10-13-6-3-4-7-14(13)11-16(15)23-2/h3-4,6-7,10-11H,5,9,12H2,1-2H3
InChIKeyDSCUKQPLHQMONS-UHFFFAOYSA-N
XLogP2.38
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200439
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7604312
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
3-amino-N-(2-cyanoethyl)-N-methylnaphthalene-2-carboxamide
CID 61207818
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2399414
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752584
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 8017896) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)N(C)CCC#N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is DSCUKQPLHQMONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20(9-5-8-19)17(21)12-24-18(22)15-10-13-6-3-4-7-14(13)11-16(15)23-2/h3-4,6-7,10-11H,5,9,12H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 8017896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).